benzene-1,2,4-triol;diethyl 2-methylpropanedioate

C14H20O7 — CID 174557220

IUPACbenzene-1,2,4-triol;diethyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCC.Oc1ccc(O)c(O)c1
InChIInChI=1S/C8H14O4.C6H6O3/c1-4-11-7(9)6(3)8(10)12-5-2;7-4-1-2-5(8)6(9)3-4/h6H,4-5H2,1-3H3;1-3,7-9H
InChIKeyBLNYIEGHADRJTF-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.55
Rot. Bonds4

About benzene-1,2,4-triol;diethyl 2-methylpropanedioate

benzene-1,2,4-triol;diethyl 2-methylpropanedioate (PubChem CID 174557220) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is benzene-1,2,4-triol;diethyl 2-methylpropanedioate.

Molecular Properties

Compound Namebenzene-1,2,4-triol;diethyl 2-methylpropanedioate
PubChem CID174557220
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namebenzene-1,2,4-triol;diethyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCC.Oc1ccc(O)c(O)c1
InChIInChI=1S/C8H14O4.C6H6O3/c1-4-11-7(9)6(3)8(10)12-5-2;7-4-1-2-5(8)6(9)3-4/h6H,4-5H2,1-3H3;1-3,7-9H
InChIKeyBLNYIEGHADRJTF-UHFFFAOYSA-N
XLogP1.55
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
benzene-1,2,4-triol;ethanesulfonic acid
CID 173057683
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
ethyl 2-(5-hydroxy-2-methoxyphenyl)propanoate
CID 105481737

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-triol;diethyl 2-methylpropanedioate?
The IUPAC name of benzene-1,2,4-triol;diethyl 2-methylpropanedioate (CID 174557220) is benzene-1,2,4-triol;diethyl 2-methylpropanedioate.
What is the SMILES notation for benzene-1,2,4-triol;diethyl 2-methylpropanedioate?
The canonical SMILES for benzene-1,2,4-triol;diethyl 2-methylpropanedioate is CCOC(=O)C(C)C(=O)OCC.Oc1ccc(O)c(O)c1.
What is the InChIKey of benzene-1,2,4-triol;diethyl 2-methylpropanedioate?
The InChIKey is BLNYIEGHADRJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C6H6O3/c1-4-11-7(9)6(3)8(10)12-5-2;7-4-1-2-5(8)6(9)3-4/h6H,4-5H2,1-3H3;1-3,7-9H.
What are the key properties of benzene-1,2,4-triol;diethyl 2-methylpropanedioate?
benzene-1,2,4-triol;diethyl 2-methylpropanedioate has a molecular weight of 300.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-triol;diethyl 2-methylpropanedioate is sourced from PubChem (CID 174557220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).